CID 3040841

53025-93-7

Structural Information

Molecular Formula
C18H35N3O12
SMILES
C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CN)O)O)O)N
InChI
InChI=1S/C18H35N3O12/c19-2-6-8(23)10(25)12(27)17(30-6)32-15-4(20)1-5(21)16(14(15)29)33-18-13(28)11(26)9(24)7(3-22)31-18/h4-18,22-29H,1-3,19-21H2/t4-,5+,6-,7-,8-,9-,10+,11+,12-,13-,14-,15+,16-,17-,18-/m1/s1
InChIKey
NZCOZAMBHLSNDW-GUKOCFKPSA-N
Compound name
(2R,3S,4S,5R,6R)-2-(aminomethyl)-6-[(1S,2R,3R,4S,6R)-4,6-diamino-2-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]oxyoxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

1
References

29
Patents

485.22208 Da
Monoisotopic Mass

-6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 486.22936 210.5
[M+Na]+ 508.21130 210.5
[M-H]- 484.21480 201.8
[M+NH4]+ 503.25590 209.9
[M+K]+ 524.18524 214.1
[M+H-H2O]+ 468.21934 201.3
[M+HCOO]- 530.22028 212.2
[M+CH3COO]- 544.23593 216.8
[M+Na-2H]- 506.19675 239.5
[M]+ 485.22153 212.9
[M]- 485.22263 212.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe